2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride

C22H22ClF3N2 — CID 68770899

IUPAC2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
SMILESCl.FC(F)(F)c1ccccc1-c1ccc2nc(/C=C/C3CCCCC3)[nH]c2c1
InChIInChI=1S/C22H21F3N2.ClH/c23-22(24,25)18-9-5-4-8-17(18)16-11-12-19-20(14-16)27-21(26-19)13-10-15-6-2-1-3-7-15;/h4-5,8-15H,1-3,6-7H2,(H,26,27);1H/b13-10+;
InChIKeyYAPASOIGAGQYRI-RSGUCCNWSA-N
MW406.88 g/mol
LogP7.26
Rot. Bonds3

About 2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride

2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride (PubChem CID 68770899) has the molecular formula C22H22ClF3N2 and a molecular weight of 406.88 g/mol. Its IUPAC name is 2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
PubChem CID68770899
Molecular FormulaC22H22ClF3N2
Molecular Weight406.88 g/mol
Exact Mass406.14
IUPAC Name2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
SMILESCl.FC(F)(F)c1ccccc1-c1ccc2nc(/C=C/C3CCCCC3)[nH]c2c1
InChIInChI=1S/C22H21F3N2.ClH/c23-22(24,25)18-9-5-4-8-17(18)16-11-12-19-20(14-16)27-21(26-19)13-10-15-6-2-1-3-7-15;/h4-5,8-15H,1-3,6-7H2,(H,26,27);1H/b13-10+;
InChIKeyYAPASOIGAGQYRI-RSGUCCNWSA-N
XLogP7.26
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.88
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride (CID 68770899) is 2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride is Cl.FC(F)(F)c1ccccc1-c1ccc2nc(/C=C/C3CCCCC3)[nH]c2c1.
What is the InChIKey of 2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride?
The InChIKey is YAPASOIGAGQYRI-RSGUCCNWSA-N. The full InChI is InChI=1S/C22H21F3N2.ClH/c23-22(24,25)18-9-5-4-8-17(18)16-11-12-19-20(14-16)27-21(26-19)13-10-15-6-2-1-3-7-15;/h4-5,8-15H,1-3,6-7H2,(H,26,27);1H/b13-10+;.
What are the key properties of 2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride?
2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride has a molecular weight of 406.88 g/mol, XLogP of 7.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 68770899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).